(489a) Application of Net Adsorption to Simulations

Recently, we have detailed the necessity for unambiguous choice of reference state for super critical gas adsorption. Based on a long forgotten reference state, we have introduced the concept of net adsorption and highlighted the benefits of net adsorption for theory and practice. A thermodynamic framework based on net adsorption was also presented.

In this work, we discuss the application of net adsorption for simulations. A general methodology to extract potential parameters from low pressure experimental data will be described along with suitable examples. Finally, GCMC simulation results will be compared to experimental isotherm data without need for invoking (helium) pore volume. It will be shown that using net adsorption framework, the ambiguity involved for comparison of experiment and simulation results will be completely eliminated without loss of any thermodynamic rigor.